Related papers: Energetics of hydrogen/lithium complexes in silico…
The interaction of silicene with Si, C, H, O, Ti atoms along with H$_2$, H$_2$O and O$_2$ molecules are investigated and the induced functionalities thereof are analyzed using first principles density functional theory. Si adatom initially…
Lithium thiophosphates (LPS) with the composition (Li$_2$S)$_x$(P$_2$S$_5$)$_{1-x}$ are among the most promising prospective electrolyte materials for solid-state batteries (SSBs), owing to their superionic conductivity at room temperature…
Selecting materials for hybrid cathodes for batteries, which combine intercalation and conversion materials, has gained interest due to their unique synergistic properties, which are not achievable by homogeneous materials. Here, we present…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
Metal components are extensively used as current collectors, anodes, and interlayers in lithium-ion batteries. Integrating these functions into one component enhances the cell energy density and simplifies its design. However, this…
Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…
Magnetohydrodynamically induced interface instability in liquid metal batteries is analyzed. The batteries are represented by a simplified system in the form of a rectangular cell, in which strong vertical electric current flows through…
Next-generation high-efficiency Li-ion batteries require an electrolyte that is both safe and thermally stable. A possible choice for high performance all-solid-state Li-ion batteries is a liquid crystal, which possesses properties…
Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the…
HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium chlorides, we performed systematic searches for all stable…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional…
The properties of rechargeable lithium-ion batteries are determined by the electrochemical and kinetic properties of their constituent materials as well as by their underlying microstructure. Microstructural design can be leveraged to…
We investigate the influence of microstructural traps on hydrogen diffusion and embrittlement in the presence of cyclic loads. A mechanistic, multi-trap model for hydrogen transport is developed, implemented into a finite element framework,…
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…
In this review, from crystallographic symmetry to amorphous local polyhedra arrangement and combinations, we examine inorganic solid state electrolytes through the lens of structure property relationships, with oxides, sulfides, and halides…
The electrolytes used in Lithium Ion Batteries (LIBs) such as LiBF4, LiPF6 etc. are Li-salts of some complex anions, BF4-, PF6- etc. The investigation shows that the vertical detachment energy (VDE) of these anions exceeds to that of…
We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of V$_{80}$Zr$_{20}$. We examine the hybridization between the hydrogen and metal atoms with the aid of hard x-ray photoelectron…
The structural and electronic properties of the hydrides of silicene and germanene have been studied using ab initio calculations. The trend for the M-H (M=C, Si, Ge) bond lengths, and corresponding bond energies, is consistent with the…